[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate

C24H31N3O6S — CID 55941699

IUPAC[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)N[C@H](C(=O)OCC(=O)NCc2ccccc2S(=O)(=O)N(C)C)C(C)C)c1
InChIInChI=1S/C24H31N3O6S/c1-16(2)22(26-23(29)18-11-8-9-17(3)13-18)24(30)33-15-21(28)25-14-19-10-6-7-12-20(19)34(31,32)27(4)5/h6-13,16,22H,14-15H2,1-5H3,(H,25,28)(H,26,29)/t22-/m0/s1
InChIKeyKXAKFYBPMRFDIG-QFIPXVFZSA-N
MW489.59 g/mol
LogP1.86
Rot. Bonds10

About [2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate

[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate (PubChem CID 55941699) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is [2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
PubChem CID55941699
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)N[C@H](C(=O)OCC(=O)NCc2ccccc2S(=O)(=O)N(C)C)C(C)C)c1
InChIInChI=1S/C24H31N3O6S/c1-16(2)22(26-23(29)18-11-8-9-17(3)13-18)24(30)33-15-21(28)25-14-19-10-6-7-12-20(19)34(31,32)27(4)5/h6-13,16,22H,14-15H2,1-5H3,(H,25,28)(H,26,29)/t22-/m0/s1
InChIKeyKXAKFYBPMRFDIG-QFIPXVFZSA-N
XLogP1.86
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate with MolForge

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Related Compounds

N-[1-[[2-(dimethylsulfamoyl)phenyl]methylamino]-1-oxopropan-2-yl]-3-methylbenzamide
CID 55495204
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926774
[2-oxo-2-(2-phenylethylamino)ethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55305966
[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 30918870
[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl] 2-(3-chlorophenoxy)propanoate
CID 55525104
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 46543860
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926505
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926396
N-[1-[[2-(methoxymethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 134023152
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582782
[2-(3-acetylanilino)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 4588191
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 55925771

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The IUPAC name of [2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate (CID 55941699) is [2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The canonical SMILES for [2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate is Cc1cccc(C(=O)N[C@H](C(=O)OCC(=O)NCc2ccccc2S(=O)(=O)N(C)C)C(C)C)c1.
What is the InChIKey of [2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The InChIKey is KXAKFYBPMRFDIG-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-16(2)22(26-23(29)18-11-8-9-17(3)13-18)24(30)33-15-21(28)25-14-19-10-6-7-12-20(19)34(31,32)27(4)5/h6-13,16,22H,14-15H2,1-5H3,(H,25,28)(H,26,29)/t22-/m0/s1.
What are the key properties of [2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate has a molecular weight of 489.59 g/mol, XLogP of 1.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 55941699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).